ethyl [4-[[3-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] carbonate

C26H24N2O5 — CID 108930897

IUPACethyl [4-[[3-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)Nc2cccc(NC(=O)/C=C/c3cccc(C)c3)c2)cc1
InChIInChI=1S/C26H24N2O5/c1-3-32-26(31)33-23-13-11-20(12-14-23)25(30)28-22-9-5-8-21(17-22)27-24(29)15-10-19-7-4-6-18(2)16-19/h4-17H,3H2,1-2H3,(H,27,29)(H,28,30)/b15-10+
InChIKeyFZGHRGWBGKOKAH-XNTDXEJSSA-N
MW444.49 g/mol
LogP5.43
Rot. Bonds7

About ethyl [4-[[3-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] carbonate

ethyl [4-[[3-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] carbonate (PubChem CID 108930897) has the molecular formula C26H24N2O5 and a molecular weight of 444.49 g/mol. Its IUPAC name is ethyl [4-[[3-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] carbonate.

Molecular Properties

Compound Nameethyl [4-[[3-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] carbonate
PubChem CID108930897
Molecular FormulaC26H24N2O5
Molecular Weight444.49 g/mol
Exact Mass444.17
IUPAC Nameethyl [4-[[3-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)Nc2cccc(NC(=O)/C=C/c3cccc(C)c3)c2)cc1
InChIInChI=1S/C26H24N2O5/c1-3-32-26(31)33-23-13-11-20(12-14-23)25(30)28-22-9-5-8-21(17-22)27-24(29)15-10-19-7-4-6-18(2)16-19/h4-17H,3H2,1-2H3,(H,27,29)(H,28,30)/b15-10+
InChIKeyFZGHRGWBGKOKAH-XNTDXEJSSA-N
XLogP5.43
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.49
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

ethyl [4-[[3-[[2-(3-methylphenyl)acetyl]amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930867
ethyl [4-[[3-[(4-fluorobenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930745
[4-[[4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108931443
ethyl [4-[[3-[(3-hydroxybenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930854
ethyl [4-[[3-[(2-methylbenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930848
ethyl [4-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930737
ethyl [4-[[3-(2-ethylbutanoylamino)phenyl]carbamoyl]phenyl] carbonate
CID 108930824
2-methoxyethyl N-[3-[3-(3-methylphenyl)prop-2-enoylamino]phenyl]carbamate
CID 76870567
ethyl [4-[[3-[(2-fluorobenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930744
ethyl [4-[[4-[(4-methylbenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930551
[4-[[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931095
[4-[[2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108931818

Frequently Asked Questions

What is the IUPAC name of ethyl [4-[[3-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] carbonate?
The IUPAC name of ethyl [4-[[3-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] carbonate (CID 108930897) is ethyl [4-[[3-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] carbonate.
What is the SMILES notation for ethyl [4-[[3-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] carbonate?
The canonical SMILES for ethyl [4-[[3-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] carbonate is CCOC(=O)Oc1ccc(C(=O)Nc2cccc(NC(=O)/C=C/c3cccc(C)c3)c2)cc1.
What is the InChIKey of ethyl [4-[[3-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] carbonate?
The InChIKey is FZGHRGWBGKOKAH-XNTDXEJSSA-N. The full InChI is InChI=1S/C26H24N2O5/c1-3-32-26(31)33-23-13-11-20(12-14-23)25(30)28-22-9-5-8-21(17-22)27-24(29)15-10-19-7-4-6-18(2)16-19/h4-17H,3H2,1-2H3,(H,27,29)(H,28,30)/b15-10+.
What are the key properties of ethyl [4-[[3-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] carbonate?
ethyl [4-[[3-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] carbonate has a molecular weight of 444.49 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [4-[[3-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] carbonate is sourced from PubChem (CID 108930897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).